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Ba5Sn3H

Alexandria ALEX

Alex-ID: agm006409229 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Ba5Sn3H
Alex-ID
agm006409229
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
690.77
ų
Cell a
10.3617
Å
Cell b
10.3617
Å
Cell c
7.4292
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Sn3H
Ba
10.00 · 55.6%
Sn
6.00 · 33.3%
H
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0939
eV/atom
Formation energy
-0.5426
eV/atom
Corrected total energy
-59.4905
eV
Raw total energy
-59.4905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.3042
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB3C5_127_spg193

Decomposition

Ba2Sn BaSn BaH2

Computed at

2024-03-02 11:43:41.735051

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006409229).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006409229
data_agm006409229
_cell_length_a     10.36172
_cell_length_b     10.36172
_cell_length_c     7.42917
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       690.77176
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ba1 Ba 0.33333 0.66667 0.00000 1.00000
  Ba2 Ba 0.66667 0.33333 0.50000 1.00000
  Ba3 Ba 0.66667 0.33333 0.00000 1.00000
  Ba4 Ba 0.33333 0.66667 0.50000 1.00000
  Ba5 Ba 0.76023 0.76023 0.25000 1.00000
  Ba6 Ba 0.23977 0.00000 0.25000 1.00000
  Ba7 Ba 0.00000 0.23977 0.25000 1.00000
  Ba8 Ba 0.23977 0.23977 0.75000 1.00000
  Ba9 Ba 0.76023 0.00000 0.75000 1.00000
  Ba10 Ba 0.00000 0.76023 0.75000 1.00000
  Sn1 Sn 0.41264 0.41264 0.25000 1.00000
  Sn2 Sn 0.58736 0.00000 0.25000 1.00000
  Sn3 Sn 0.00000 0.58736 0.25000 1.00000
  Sn4 Sn 0.58736 0.58736 0.75000 1.00000
  Sn5 Sn 0.41264 0.00000 0.75000 1.00000
  Sn6 Sn 0.00000 0.41264 0.75000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  H2 H 0.00000 0.00000 0.50000 1.00000
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